REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1nhe_1_A DATA FIRST_RESID 1 DATA SEQUENCE TELTKcKVSH AIKDIDGYQG ISLLEWAcVL FHTSGYDTQA VVNDNGSTEY DATA SEQUENCE GLFQISDRFW cKSSEFPESE NIcGIScDKL LDDELDDDIA cAKKILAIKG DATA SEQUENCE IDYWKAYKPM cSEKLEQWRc EKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.723 174.700 0.038 0.000 1.109 1 T CA 0.000 62.119 62.100 0.031 0.000 1.349 1 T CB 0.000 68.885 68.868 0.028 0.000 0.612 2 E N 3.691 123.917 120.200 0.043 0.000 2.104 2 E HA 0.272 4.622 4.350 0.001 0.000 0.278 2 E C 0.432 177.072 176.600 0.067 0.000 1.127 2 E CA -0.097 56.341 56.400 0.064 0.000 0.897 2 E CB 0.630 30.368 29.700 0.064 0.000 1.043 2 E HN 0.462 nan 8.360 nan 0.000 0.410 3 L N 1.859 123.127 121.223 0.074 0.000 2.682 3 L HA 0.393 4.734 4.340 0.001 0.000 0.209 3 L C 0.999 177.879 176.870 0.017 0.000 1.195 3 L CA -0.469 54.379 54.840 0.014 0.000 0.869 3 L CB 0.397 42.429 42.059 -0.045 0.000 1.599 3 L HN 0.493 nan 8.230 nan 0.000 0.518 4 T N -4.421 110.046 114.554 -0.145 0.000 2.865 4 T HA 0.246 4.597 4.350 0.001 0.000 0.294 4 T C 0.426 174.791 174.700 -0.559 0.000 1.119 4 T CA -0.892 61.095 62.100 -0.188 0.000 1.007 4 T CB 2.111 70.928 68.868 -0.085 0.000 1.225 4 T HN 0.563 nan 8.240 nan 0.000 0.515 5 K N -0.330 119.787 120.400 -0.470 0.000 2.015 5 K HA -0.186 4.134 4.320 0.001 0.000 0.216 5 K C 2.055 178.452 176.600 -0.338 0.000 1.052 5 K CA 2.329 58.352 56.287 -0.440 0.000 0.937 5 K CB -0.699 31.791 32.500 -0.017 0.000 0.719 5 K HN 0.695 nan 8.250 nan 0.000 0.446 6 c N 0.724 119.163 118.600 -0.268 0.000 2.429 6 c HA -0.041 4.530 4.570 0.001 0.000 0.277 6 c C 2.444 176.281 174.090 -0.420 0.000 1.262 6 c CA 0.839 56.953 56.329 -0.358 0.000 1.733 6 c CB -0.610 41.699 42.510 -0.336 0.000 2.010 6 c HN 0.534 nan 8.230 nan 0.000 0.483 7 K N 0.417 120.649 120.400 -0.280 0.000 2.026 7 K HA -0.136 4.185 4.320 0.001 0.000 0.208 7 K C 1.899 178.406 176.600 -0.155 0.000 1.048 7 K CA 1.313 57.502 56.287 -0.164 0.000 0.929 7 K CB -0.392 32.037 32.500 -0.118 0.000 0.713 7 K HN 0.311 nan 8.250 nan 0.000 0.439 8 V N 1.222 120.978 119.914 -0.263 0.000 2.287 8 V HA -0.272 3.849 4.120 0.001 0.000 0.248 8 V C 2.024 178.035 176.094 -0.138 0.000 1.053 8 V CA 2.048 64.203 62.300 -0.242 0.000 1.027 8 V CB -0.383 31.184 31.823 -0.426 0.000 0.646 8 V HN 0.285 nan 8.190 nan 0.000 0.447 9 S N -1.910 113.707 115.700 -0.138 0.000 2.447 9 S HA -0.141 4.329 4.470 0.001 0.000 0.233 9 S C 1.698 176.342 174.600 0.073 0.000 1.006 9 S CA 1.013 59.193 58.200 -0.034 0.000 0.957 9 S CB -0.372 62.803 63.200 -0.043 0.000 0.773 9 S HN 0.741 nan 8.310 nan 0.000 0.507 10 H N 0.419 119.461 119.070 -0.048 0.000 2.384 10 H HA 0.203 4.760 4.556 0.001 0.000 0.300 10 H C 2.276 177.582 175.328 -0.037 0.000 1.057 10 H CA 0.668 56.696 56.048 -0.034 0.000 1.370 10 H CB 0.048 29.789 29.762 -0.034 0.000 1.417 10 H HN 0.434 nan 8.280 nan 0.000 0.527 11 A N 0.619 123.486 122.820 0.078 0.000 2.167 11 A HA -0.008 4.313 4.320 0.001 0.000 0.214 11 A C 1.621 179.203 177.584 -0.004 0.000 1.151 11 A CA 0.642 52.691 52.037 0.021 0.000 0.735 11 A CB 0.074 19.075 19.000 0.000 0.000 0.802 11 A HN 0.262 nan 8.150 nan 0.000 0.467 12 I N -0.869 119.694 120.570 -0.011 0.000 3.956 12 I HA 0.036 4.206 4.170 0.001 0.000 0.333 12 I C 1.226 177.329 176.117 -0.024 0.000 1.302 12 I CA 0.316 61.590 61.300 -0.043 0.000 1.122 12 I CB -0.422 37.523 38.000 -0.092 0.000 1.013 12 I HN 0.132 nan 8.210 nan 0.000 0.405 13 K N 1.333 121.741 120.400 0.013 0.000 2.097 13 K HA -0.243 4.077 4.320 0.001 0.000 0.214 13 K C 1.171 177.780 176.600 0.014 0.000 1.052 13 K CA 1.674 57.977 56.287 0.027 0.000 0.932 13 K CB -0.433 32.080 32.500 0.023 0.000 0.716 13 K HN 0.336 nan 8.250 nan 0.000 0.455 14 D N 0.141 120.534 120.400 -0.012 0.000 2.351 14 D HA -0.092 4.549 4.640 0.001 0.000 0.216 14 D C 1.615 177.895 176.300 -0.034 0.000 0.968 14 D CA 0.457 54.444 54.000 -0.021 0.000 0.899 14 D CB -0.013 40.763 40.800 -0.040 0.000 0.907 14 D HN 0.272 nan 8.370 nan 0.000 0.514 15 I N 0.309 120.847 120.570 -0.055 0.000 3.968 15 I HA -0.051 4.120 4.170 0.001 0.000 0.328 15 I C 0.079 176.259 176.117 0.104 0.000 1.290 15 I CA -0.172 61.087 61.300 -0.069 0.000 1.163 15 I CB 0.487 38.329 38.000 -0.263 0.000 1.024 15 I HN -0.286 nan 8.210 nan 0.000 0.413 16 D N 1.012 121.481 120.400 0.114 0.000 2.487 16 D HA 0.138 4.778 4.640 0.001 0.000 0.243 16 D C 1.177 177.584 176.300 0.178 0.000 1.154 16 D CA 1.605 55.710 54.000 0.175 0.000 0.876 16 D CB 0.708 41.582 40.800 0.124 0.000 1.161 16 D HN 0.495 nan 8.370 nan 0.000 0.478 17 G N 3.540 112.455 108.800 0.192 0.000 2.383 17 G HA2 -0.351 3.610 3.960 0.001 0.000 0.229 17 G HA3 -0.351 3.610 3.960 0.001 0.000 0.229 17 G C 0.420 175.410 174.900 0.150 0.000 1.089 17 G CA 0.223 45.406 45.100 0.138 0.000 0.640 17 G HN 0.654 nan 8.290 nan 0.000 0.510 18 Y N 2.184 122.530 120.300 0.078 0.000 2.944 18 Y HA 0.229 4.779 4.550 0.001 0.000 0.340 18 Y C 1.364 177.299 175.900 0.058 0.000 1.275 18 Y CA 1.880 60.018 58.100 0.062 0.000 1.590 18 Y CB 0.344 38.842 38.460 0.063 0.000 1.218 18 Y HN 0.611 nan 8.280 nan 0.000 0.576 19 Q N 4.117 123.741 119.800 -0.295 0.000 2.480 19 Q HA -0.236 4.104 4.340 0.001 0.000 0.265 19 Q C 0.927 176.891 176.000 -0.061 0.000 1.072 19 Q CA 1.677 57.381 55.803 -0.164 0.000 1.018 19 Q CB -1.510 27.226 28.738 -0.004 0.000 1.433 19 Q HN 1.461 nan 8.270 nan 0.000 0.513 20 G N -1.792 106.984 108.800 -0.041 0.000 2.212 20 G HA2 -0.313 3.647 3.960 0.001 0.000 0.266 20 G HA3 -0.313 3.647 3.960 0.001 0.000 0.266 20 G C 0.152 175.040 174.900 -0.019 0.000 0.978 20 G CA 0.134 45.221 45.100 -0.022 0.000 0.632 20 G HN 0.459 nan 8.290 nan 0.000 0.537 21 I N 2.375 122.926 120.570 -0.032 0.000 2.441 21 I HA 0.426 4.596 4.170 0.001 0.000 0.287 21 I C 1.269 177.399 176.117 0.023 0.000 1.049 21 I CA -0.171 61.055 61.300 -0.123 0.000 1.381 21 I CB 0.715 38.503 38.000 -0.353 0.000 1.409 21 I HN 0.425 nan 8.210 nan 0.000 0.523 22 S N 6.198 121.903 115.700 0.008 0.000 2.730 22 S HA 0.505 4.976 4.470 0.001 0.000 0.284 22 S C 0.896 175.604 174.600 0.180 0.000 1.153 22 S CA -0.805 57.456 58.200 0.101 0.000 0.995 22 S CB 1.491 64.736 63.200 0.076 0.000 1.058 22 S HN 0.538 nan 8.310 nan 0.000 0.552 23 L N 0.380 121.726 121.223 0.204 0.000 2.478 23 L HA 0.081 4.421 4.340 0.001 0.000 0.223 23 L C 1.933 178.923 176.870 0.199 0.000 1.140 23 L CA 0.376 55.363 54.840 0.245 0.000 0.842 23 L CB -0.590 41.575 42.059 0.176 0.000 0.953 23 L HN 0.682 nan 8.230 nan 0.000 0.452 24 L N -0.535 120.780 121.223 0.152 0.000 2.023 24 L HA -0.169 4.172 4.340 0.001 0.000 0.205 24 L C 2.351 179.257 176.870 0.060 0.000 1.073 24 L CA 1.329 56.270 54.840 0.170 0.000 0.745 24 L CB -0.421 41.739 42.059 0.168 0.000 0.900 24 L HN 0.229 nan 8.230 nan 0.000 0.435 25 E N -0.736 119.461 120.200 -0.005 0.000 2.153 25 E HA -0.243 4.108 4.350 0.001 0.000 0.194 25 E C 2.031 178.500 176.600 -0.219 0.000 0.988 25 E CA 1.403 57.727 56.400 -0.126 0.000 0.811 25 E CB -0.127 29.520 29.700 -0.089 0.000 0.746 25 E HN 0.483 nan 8.360 nan 0.000 0.466 26 W N 0.627 121.881 121.300 -0.077 0.000 2.407 26 W HA -0.066 4.594 4.660 0.001 0.000 0.305 26 W C 2.609 179.057 176.519 -0.120 0.000 1.196 26 W CA 0.789 58.065 57.345 -0.115 0.000 1.311 26 W CB -0.046 29.372 29.460 -0.070 0.000 1.135 26 W HN 0.055 nan 8.180 nan 0.000 0.514 27 A N -0.791 122.143 122.820 0.190 0.000 1.933 27 A HA -0.276 4.045 4.320 0.001 0.000 0.218 27 A C 1.862 179.373 177.584 -0.121 0.000 1.175 27 A CA 1.732 53.901 52.037 0.221 0.000 0.628 27 A CB -1.530 17.662 19.000 0.320 0.000 0.814 27 A HN 0.472 nan 8.150 nan 0.000 0.444 28 c N -1.105 117.053 118.600 -0.736 0.000 2.432 28 c HA -0.055 4.516 4.570 0.001 0.000 0.277 28 c C 2.667 176.415 174.090 -0.570 0.000 1.249 28 c CA 1.367 56.681 56.329 -1.692 0.000 1.725 28 c CB -1.353 40.149 42.510 -1.680 0.000 2.028 28 c HN 0.404 nan 8.230 nan 0.000 0.477 29 V N 1.321 121.084 119.914 -0.252 0.000 2.295 29 V HA -0.202 3.919 4.120 0.001 0.000 0.246 29 V C 2.497 178.614 176.094 0.039 0.000 1.049 29 V CA 2.312 64.592 62.300 -0.033 0.000 1.024 29 V CB -0.651 31.111 31.823 -0.102 0.000 0.648 29 V HN 0.604 nan 8.190 nan 0.000 0.447 30 L N -1.270 119.988 121.223 0.059 0.000 2.056 30 L HA -0.172 4.168 4.340 0.001 0.000 0.207 30 L C 2.407 179.151 176.870 -0.210 0.000 1.078 30 L CA 1.780 56.633 54.840 0.021 0.000 0.749 30 L CB -0.700 41.419 42.059 0.099 0.000 0.901 30 L HN 0.375 nan 8.230 nan 0.000 0.433 31 F N 0.913 120.551 119.950 -0.519 0.000 2.095 31 F HA -0.269 4.259 4.527 0.001 0.000 0.298 31 F C 2.392 177.847 175.800 -0.575 0.000 1.104 31 F CA 1.983 59.436 58.000 -0.912 0.000 1.232 31 F CB -0.315 38.261 39.000 -0.708 0.000 0.987 31 F HN 0.112 nan 8.300 nan 0.000 0.475 32 H N -1.703 117.197 119.070 -0.284 0.000 2.512 32 H HA 0.025 4.582 4.556 0.001 0.000 0.279 32 H C 2.099 177.310 175.328 -0.195 0.000 0.999 32 H CA 1.474 57.374 56.048 -0.247 0.000 1.283 32 H CB -0.177 29.568 29.762 -0.029 0.000 1.421 32 H HN 0.204 nan 8.280 nan 0.000 0.554 33 T N -1.086 113.448 114.554 -0.033 0.000 2.852 33 T HA -0.085 4.266 4.350 0.001 0.000 0.256 33 T C 1.980 176.655 174.700 -0.043 0.000 1.038 33 T CA 1.506 63.633 62.100 0.044 0.000 1.141 33 T CB -0.022 68.981 68.868 0.225 0.000 0.869 33 T HN 0.463 nan 8.240 nan 0.000 0.439 34 S N -0.894 114.727 115.700 -0.131 0.000 2.628 34 S HA 0.457 4.927 4.470 0.001 0.000 0.246 34 S C 1.658 176.126 174.600 -0.220 0.000 1.062 34 S CA 0.625 58.751 58.200 -0.123 0.000 1.028 34 S CB 0.537 63.713 63.200 -0.039 0.000 0.985 34 S HN 0.670 nan 8.310 nan 0.000 0.551 35 G N 0.924 109.455 108.800 -0.449 0.000 2.143 35 G HA2 -0.288 3.673 3.960 0.001 0.000 0.249 35 G HA3 -0.288 3.673 3.960 0.001 0.000 0.249 35 G C 0.294 175.052 174.900 -0.237 0.000 0.981 35 G CA 0.055 44.823 45.100 -0.553 0.000 0.665 35 G HN 0.817 nan 8.290 nan 0.000 0.528 36 Y N -1.813 118.435 120.300 -0.086 0.000 4.366 36 Y HA -0.156 4.395 4.550 0.001 0.000 0.236 36 Y C 0.678 176.551 175.900 -0.044 0.000 1.142 36 Y CA 0.436 58.507 58.100 -0.049 0.000 2.024 36 Y CB -2.168 36.301 38.460 0.016 0.000 1.621 36 Y HN 0.546 nan 8.280 nan 0.000 0.694 37 D N 0.584 121.026 120.400 0.070 0.000 2.443 37 D HA 0.316 4.957 4.640 0.001 0.000 0.221 37 D C 1.259 177.583 176.300 0.040 0.000 1.097 37 D CA 0.519 54.547 54.000 0.047 0.000 0.865 37 D CB 0.854 41.663 40.800 0.015 0.000 1.034 37 D HN 0.265 nan 8.370 nan 0.000 0.511 38 T N 0.974 115.556 114.554 0.046 0.000 2.918 38 T HA -0.244 4.106 4.350 0.001 0.000 0.271 38 T C 1.022 175.763 174.700 0.068 0.000 1.104 38 T CA 1.257 63.389 62.100 0.053 0.000 1.114 38 T CB -0.126 68.769 68.868 0.046 0.000 0.855 38 T HN 0.506 nan 8.240 nan 0.000 0.518 39 Q N 0.523 120.356 119.800 0.055 0.000 2.198 39 Q HA 0.555 4.896 4.340 0.001 0.000 0.209 39 Q C 0.594 176.618 176.000 0.040 0.000 0.848 39 Q CA -0.325 55.514 55.803 0.060 0.000 0.974 39 Q CB 0.610 29.377 28.738 0.047 0.000 1.115 39 Q HN 0.657 nan 8.270 nan 0.000 0.494 40 A N 1.041 123.878 122.820 0.028 0.000 2.540 40 A HA 0.274 4.595 4.320 0.001 0.000 0.239 40 A C -0.078 177.481 177.584 -0.041 0.000 1.061 40 A CA 0.294 52.327 52.037 -0.008 0.000 0.758 40 A CB 0.444 19.438 19.000 -0.010 0.000 0.991 40 A HN 0.146 nan 8.150 nan 0.000 0.502 41 V N 4.153 124.009 119.914 -0.097 0.000 2.559 41 V HA 0.318 4.439 4.120 0.001 0.000 0.289 41 V C -0.728 175.254 176.094 -0.188 0.000 1.036 41 V CA -0.390 61.780 62.300 -0.217 0.000 0.887 41 V CB 1.616 33.316 31.823 -0.205 0.000 1.022 41 V HN 0.700 nan 8.190 nan 0.000 0.442 42 V N 4.445 124.239 119.914 -0.200 0.000 2.409 42 V HA 0.474 4.595 4.120 0.001 0.000 0.291 42 V C 0.151 176.154 176.094 -0.151 0.000 1.020 42 V CA -0.809 61.407 62.300 -0.141 0.000 0.848 42 V CB 1.906 33.670 31.823 -0.098 0.000 0.990 42 V HN 0.773 nan 8.190 nan 0.000 0.430 43 N N 3.078 121.705 118.700 -0.123 0.000 2.514 43 N HA 0.179 4.919 4.740 0.001 0.000 0.277 43 N C 0.006 175.461 175.510 -0.091 0.000 1.126 43 N CA -0.060 52.923 53.050 -0.112 0.000 0.978 43 N CB 2.152 40.586 38.487 -0.089 0.000 1.106 43 N HN 0.788 nan 8.380 nan 0.000 0.461 44 D N 1.017 121.361 120.400 -0.093 0.000 2.818 44 D HA 0.174 4.814 4.640 0.001 0.000 0.250 44 D C -0.621 175.634 176.300 -0.074 0.000 1.496 44 D CA 0.593 54.545 54.000 -0.080 0.000 1.192 44 D CB 0.581 41.331 40.800 -0.084 0.000 0.963 44 D HN 0.410 nan 8.370 nan 0.000 0.259 45 N N -0.550 118.098 118.700 -0.086 0.000 2.653 45 N HA 0.365 5.105 4.740 0.001 0.000 0.261 45 N C 0.034 175.479 175.510 -0.107 0.000 1.216 45 N CA 0.237 53.240 53.050 -0.078 0.000 0.784 45 N CB 1.583 40.034 38.487 -0.059 0.000 1.327 45 N HN 0.470 nan 8.380 nan 0.000 0.539 46 G N 0.979 109.712 108.800 -0.111 0.000 2.155 46 G HA2 -0.286 3.674 3.960 0.001 0.000 0.257 46 G HA3 -0.286 3.674 3.960 0.001 0.000 0.257 46 G C 0.010 174.749 174.900 -0.267 0.000 0.983 46 G CA 0.849 45.861 45.100 -0.147 0.000 0.676 46 G HN 0.890 nan 8.290 nan 0.000 0.528 47 S N -1.746 113.811 115.700 -0.238 0.000 2.579 47 S HA 0.842 5.312 4.470 0.001 0.000 0.272 47 S C -0.741 173.761 174.600 -0.162 0.000 1.141 47 S CA 0.213 58.240 58.200 -0.290 0.000 0.843 47 S CB 2.643 65.647 63.200 -0.326 0.000 1.122 47 S HN 0.742 nan 8.310 nan 0.000 0.468 48 T N 1.715 116.207 114.554 -0.102 0.000 2.876 48 T HA 0.556 4.907 4.350 0.001 0.000 0.289 48 T C -1.181 173.457 174.700 -0.104 0.000 1.014 48 T CA -0.760 61.255 62.100 -0.142 0.000 0.986 48 T CB 1.470 70.226 68.868 -0.186 0.000 1.021 48 T HN 0.699 nan 8.240 nan 0.000 0.458 49 E N 1.444 121.521 120.200 -0.204 0.000 2.191 49 E HA 0.452 4.803 4.350 0.001 0.000 0.274 49 E C -1.330 175.150 176.600 -0.201 0.000 0.948 49 E CA -0.768 55.610 56.400 -0.036 0.000 0.802 49 E CB 1.685 31.393 29.700 0.013 0.000 1.137 49 E HN 0.524 nan 8.360 nan 0.000 0.397 50 Y N 0.401 120.764 120.300 0.105 0.000 2.393 50 Y HA 0.488 5.038 4.550 0.001 0.000 0.341 50 Y C 0.916 176.894 175.900 0.130 0.000 0.988 50 Y CA 0.010 58.170 58.100 0.100 0.000 1.078 50 Y CB 2.054 40.569 38.460 0.091 0.000 1.203 50 Y HN 0.855 nan 8.280 nan 0.000 0.453 51 G N 1.329 110.269 108.800 0.233 0.000 2.698 51 G HA2 -0.312 3.648 3.960 0.001 0.000 0.233 51 G HA3 -0.312 3.648 3.960 0.001 0.000 0.233 51 G C 0.490 175.479 174.900 0.147 0.000 1.352 51 G CA 0.011 45.224 45.100 0.187 0.000 0.879 51 G HN 0.866 nan 8.290 nan 0.000 0.567 52 L N -1.010 120.273 121.223 0.100 0.000 2.089 52 L HA 0.079 4.419 4.340 0.001 0.000 0.213 52 L C 2.419 179.254 176.870 -0.057 0.000 1.079 52 L CA 3.014 57.833 54.840 -0.035 0.000 0.758 52 L CB -0.475 41.478 42.059 -0.176 0.000 0.891 52 L HN 0.527 nan 8.230 nan 0.000 0.433 53 F N -1.101 118.971 119.950 0.203 0.000 2.749 53 F HA 0.175 4.703 4.527 0.001 0.000 0.300 53 F C 0.808 176.885 175.800 0.462 0.000 1.103 53 F CA -0.294 57.946 58.000 0.400 0.000 1.342 53 F CB -0.013 39.213 39.000 0.377 0.000 1.098 53 F HN 0.008 nan 8.300 nan 0.000 0.586 54 Q N 1.114 121.164 119.800 0.417 0.000 2.454 54 Q HA -0.200 4.140 4.340 0.001 0.000 0.341 54 Q C -0.367 175.840 176.000 0.345 0.000 1.437 54 Q CA 0.604 56.583 55.803 0.293 0.000 0.935 54 Q CB -1.968 26.887 28.738 0.194 0.000 1.164 54 Q HN 0.458 nan 8.270 nan 0.000 0.373 55 I N 0.449 121.225 120.570 0.344 0.000 2.416 55 I HA 0.089 4.259 4.170 0.001 0.000 0.288 55 I C 1.122 177.459 176.117 0.367 0.000 1.051 55 I CA 0.029 61.479 61.300 0.251 0.000 1.375 55 I CB 1.228 39.317 38.000 0.149 0.000 1.407 55 I HN 0.150 nan 8.210 nan 0.000 0.516 56 S N 3.729 119.694 115.700 0.441 0.000 2.584 56 S HA 0.059 4.529 4.470 0.001 0.000 0.273 56 S C 0.868 175.679 174.600 0.351 0.000 1.311 56 S CA -0.772 57.663 58.200 0.391 0.000 1.034 56 S CB 0.718 64.146 63.200 0.380 0.000 0.939 56 S HN 0.715 nan 8.310 nan 0.000 0.513 57 D N 3.394 123.932 120.400 0.230 0.000 2.340 57 D HA -0.039 4.601 4.640 0.001 0.000 0.220 57 D C 1.539 177.844 176.300 0.009 0.000 1.039 57 D CA 0.204 54.294 54.000 0.151 0.000 0.866 57 D CB -0.168 40.745 40.800 0.188 0.000 0.913 57 D HN 0.561 nan 8.370 nan 0.000 0.523 58 R N -0.776 119.600 120.500 -0.207 0.000 2.092 58 R HA -0.056 4.285 4.340 0.001 0.000 0.231 58 R C 0.601 176.599 176.300 -0.504 0.000 1.119 58 R CA 1.308 57.072 56.100 -0.560 0.000 0.970 58 R CB -0.002 29.805 30.300 -0.821 0.000 0.864 58 R HN 0.189 nan 8.270 nan 0.000 0.440 59 F N -4.030 115.841 119.950 -0.131 0.000 2.883 59 F HA 0.215 4.743 4.527 0.001 0.000 0.351 59 F C 0.803 176.201 175.800 -0.669 0.000 0.970 59 F CA -0.793 56.912 58.000 -0.492 0.000 1.130 59 F CB -0.150 38.301 39.000 -0.915 0.000 1.015 59 F HN -0.044 nan 8.300 nan 0.000 0.585 60 W N 0.416 121.824 121.300 0.179 0.000 2.704 60 W HA 0.301 4.961 4.660 0.000 0.000 0.266 60 W C 0.694 177.232 176.519 0.032 0.000 1.266 60 W CA 0.135 57.521 57.345 0.068 0.000 1.377 60 W CB 0.016 29.468 29.460 -0.012 0.000 1.082 60 W HN -0.006 nan 8.180 nan 0.000 0.608 61 c N -1.001 117.719 118.600 0.199 0.000 3.171 61 c HA 0.639 5.210 4.570 0.001 0.000 0.308 61 c C -0.431 173.691 174.090 0.052 0.000 1.334 61 c CA -1.821 54.561 56.329 0.087 0.000 1.473 61 c CB 1.269 43.793 42.510 0.023 0.000 1.866 61 c HN 0.102 nan 8.230 nan 0.000 0.465 62 K N 1.723 122.129 120.400 0.010 0.000 2.258 62 K HA 0.580 4.900 4.320 0.001 0.000 0.284 62 K C 0.116 176.701 176.600 -0.024 0.000 1.051 62 K CA 0.323 56.617 56.287 0.012 0.000 0.923 62 K CB 0.830 33.327 32.500 -0.005 0.000 1.046 62 K HN 1.060 nan 8.250 nan 0.000 0.474 63 S N 2.015 117.733 115.700 0.029 0.000 2.600 63 S HA 0.209 4.680 4.470 0.001 0.000 0.300 63 S C 0.682 175.316 174.600 0.057 0.000 1.087 63 S CA -0.813 57.392 58.200 0.008 0.000 0.965 63 S CB 1.847 65.086 63.200 0.065 0.000 1.089 63 S HN 0.555 nan 8.310 nan 0.000 0.496 64 S N 1.095 116.824 115.700 0.047 0.000 2.440 64 S HA -0.102 4.368 4.470 0.001 0.000 0.238 64 S C 1.178 175.822 174.600 0.074 0.000 1.010 64 S CA 1.701 59.930 58.200 0.049 0.000 0.972 64 S CB -0.433 62.793 63.200 0.044 0.000 0.774 64 S HN 0.857 nan 8.310 nan 0.000 0.501 65 E N -0.596 119.673 120.200 0.115 0.000 2.400 65 E HA 0.172 4.523 4.350 0.001 0.000 0.195 65 E C -0.031 176.714 176.600 0.242 0.000 1.012 65 E CA 0.213 56.697 56.400 0.141 0.000 0.875 65 E CB 0.208 29.984 29.700 0.127 0.000 0.859 65 E HN 0.347 nan 8.360 nan 0.000 0.498 66 F N 0.859 120.810 119.950 0.001 0.000 2.523 66 F HA 0.358 4.885 4.527 0.001 0.000 0.322 66 F C -2.327 173.460 175.800 -0.022 0.000 1.361 66 F CA -2.923 55.068 58.000 -0.016 0.000 1.151 66 F CB 1.441 40.427 39.000 -0.023 0.000 1.391 66 F HN -0.124 nan 8.300 nan 0.000 0.566 67 P HA -0.088 nan 4.420 nan 0.000 0.239 67 P C 0.876 178.068 177.300 -0.181 0.000 1.184 67 P CA 0.837 63.881 63.100 -0.093 0.000 0.760 67 P CB 0.196 31.860 31.700 -0.060 0.000 0.884 68 E N -1.861 118.117 120.200 -0.370 0.000 2.511 68 E HA 0.065 4.415 4.350 0.001 0.000 0.209 68 E C 0.441 176.824 176.600 -0.363 0.000 0.986 68 E CA 0.035 56.214 56.400 -0.367 0.000 0.974 68 E CB -0.420 29.024 29.700 -0.427 0.000 1.030 68 E HN -0.042 nan 8.360 nan 0.000 0.490 69 S N 1.251 116.728 115.700 -0.372 0.000 2.573 69 S HA -0.073 4.397 4.470 0.001 0.000 0.297 69 S C 0.775 175.356 174.600 -0.032 0.000 1.280 69 S CA 0.005 58.166 58.200 -0.066 0.000 1.061 69 S CB 0.680 64.011 63.200 0.217 0.000 0.812 69 S HN 0.127 nan 8.310 nan 0.000 0.500 70 E N 3.089 123.295 120.200 0.011 0.000 2.331 70 E HA -0.178 4.172 4.350 0.001 0.000 0.199 70 E C 0.920 177.503 176.600 -0.028 0.000 1.008 70 E CA 0.812 57.199 56.400 -0.022 0.000 0.843 70 E CB -0.434 29.242 29.700 -0.040 0.000 0.761 70 E HN 0.851 nan 8.360 nan 0.000 0.507 71 N N 0.372 119.070 118.700 -0.003 0.000 2.686 71 N HA -0.262 4.478 4.740 0.001 0.000 0.261 71 N C 0.379 175.897 175.510 0.014 0.000 1.001 71 N CA -0.051 53.010 53.050 0.018 0.000 0.764 71 N CB -0.764 37.730 38.487 0.011 0.000 0.898 71 N HN 0.249 nan 8.380 nan 0.000 0.544 72 I N -0.598 119.959 120.570 -0.022 0.000 2.248 72 I HA -0.344 3.826 4.170 0.001 0.000 0.248 72 I C 2.198 178.383 176.117 0.114 0.000 1.107 72 I CA 1.338 62.642 61.300 0.006 0.000 1.373 72 I CB -0.347 37.582 38.000 -0.117 0.000 1.055 72 I HN 0.529 nan 8.210 nan 0.000 0.418 73 c N 0.921 119.626 118.600 0.174 0.000 2.539 73 c HA 0.214 4.784 4.570 0.001 0.000 0.268 73 c C 1.747 175.873 174.090 0.060 0.000 1.395 73 c CA 0.447 56.853 56.329 0.129 0.000 1.757 73 c CB -1.447 41.146 42.510 0.138 0.000 1.851 73 c HN 0.781 nan 8.230 nan 0.000 0.545 74 G N 2.046 110.874 108.800 0.047 0.000 2.350 74 G HA2 -0.236 3.724 3.960 0.001 0.000 0.298 74 G HA3 -0.236 3.724 3.960 0.001 0.000 0.298 74 G C -0.241 174.665 174.900 0.011 0.000 1.037 74 G CA 0.762 45.874 45.100 0.020 0.000 1.074 74 G HN 0.875 nan 8.290 nan 0.000 0.511 75 I N -3.447 117.129 120.570 0.011 0.000 3.006 75 I HA 0.825 4.995 4.170 0.001 0.000 0.306 75 I C -0.097 176.005 176.117 -0.024 0.000 1.250 75 I CA -1.181 60.115 61.300 -0.006 0.000 0.996 75 I CB 2.008 40.005 38.000 -0.005 0.000 1.261 75 I HN 0.150 nan 8.210 nan 0.000 0.442 76 S N 2.253 117.929 115.700 -0.040 0.000 2.505 76 S HA 0.213 4.683 4.470 0.001 0.000 0.276 76 S C 1.033 175.553 174.600 -0.132 0.000 1.274 76 S CA -0.581 57.576 58.200 -0.071 0.000 1.053 76 S CB 0.603 63.772 63.200 -0.053 0.000 0.919 76 S HN 0.772 nan 8.310 nan 0.000 0.490 77 c N 3.859 122.311 118.600 -0.248 0.000 2.403 77 c HA -0.098 4.473 4.570 0.001 0.000 0.277 77 c C 2.197 176.027 174.090 -0.433 0.000 1.248 77 c CA 0.654 56.671 56.329 -0.519 0.000 1.762 77 c CB -1.185 40.615 42.510 -1.184 0.000 2.014 77 c HN 0.843 nan 8.230 nan 0.000 0.486 78 D N 0.679 120.918 120.400 -0.268 0.000 2.190 78 D HA -0.138 4.503 4.640 0.001 0.000 0.200 78 D C 1.898 178.184 176.300 -0.023 0.000 0.992 78 D CA 1.284 55.235 54.000 -0.083 0.000 0.854 78 D CB -0.390 40.392 40.800 -0.031 0.000 0.936 78 D HN 0.397 nan 8.370 nan 0.000 0.462 79 K N 0.075 120.452 120.400 -0.038 0.000 2.515 79 K HA 0.071 4.392 4.320 0.001 0.000 0.196 79 K C 1.603 178.216 176.600 0.021 0.000 1.038 79 K CA 0.085 56.369 56.287 -0.005 0.000 0.967 79 K CB -0.090 32.403 32.500 -0.012 0.000 0.780 79 K HN 0.185 nan 8.250 nan 0.000 0.483 80 L N -0.223 121.018 121.223 0.030 0.000 2.607 80 L HA 0.152 4.493 4.340 0.001 0.000 0.228 80 L C 0.816 177.770 176.870 0.141 0.000 1.123 80 L CA 0.138 55.035 54.840 0.095 0.000 0.890 80 L CB 0.187 42.320 42.059 0.123 0.000 1.103 80 L HN 0.073 nan 8.230 nan 0.000 0.468 81 L N -0.601 120.694 121.223 0.121 0.000 2.693 81 L HA 0.143 4.483 4.340 0.001 0.000 0.235 81 L C 0.483 177.402 176.870 0.082 0.000 1.127 81 L CA -0.330 54.586 54.840 0.127 0.000 0.914 81 L CB -0.179 41.973 42.059 0.154 0.000 1.193 81 L HN 0.285 nan 8.230 nan 0.000 0.502 82 D N -2.048 118.391 120.400 0.064 0.000 2.496 82 D HA 0.076 4.716 4.640 0.001 0.000 0.283 82 D C -0.001 176.325 176.300 0.044 0.000 1.214 82 D CA -0.407 53.620 54.000 0.046 0.000 1.089 82 D CB 0.466 41.286 40.800 0.034 0.000 1.141 82 D HN -0.212 nan 8.370 nan 0.000 0.580 83 D N -1.694 118.725 120.400 0.033 0.000 2.402 83 D HA 0.141 4.782 4.640 0.001 0.000 0.216 83 D C -0.627 175.687 176.300 0.024 0.000 1.128 83 D CA -0.076 53.940 54.000 0.028 0.000 0.833 83 D CB 0.196 41.009 40.800 0.022 0.000 0.971 83 D HN 0.314 nan 8.370 nan 0.000 0.503 84 E N 0.831 121.047 120.200 0.026 0.000 2.081 84 E HA 0.143 4.494 4.350 0.001 0.000 0.276 84 E C 0.283 176.900 176.600 0.029 0.000 0.950 84 E CA -0.350 56.062 56.400 0.020 0.000 0.776 84 E CB 1.347 31.055 29.700 0.013 0.000 1.094 84 E HN -0.042 nan 8.360 nan 0.000 0.402 85 L N 3.119 124.359 121.223 0.030 0.000 2.509 85 L HA 0.020 4.361 4.340 0.001 0.000 0.222 85 L C 1.063 177.950 176.870 0.028 0.000 1.123 85 L CA 1.014 55.885 54.840 0.052 0.000 0.856 85 L CB -0.413 41.681 42.059 0.057 0.000 0.985 85 L HN 0.498 nan 8.230 nan 0.000 0.456 86 D N 0.370 120.770 120.400 -0.001 0.000 2.133 86 D HA -0.271 4.370 4.640 0.001 0.000 0.192 86 D C 1.587 177.859 176.300 -0.047 0.000 1.001 86 D CA 1.769 55.752 54.000 -0.028 0.000 0.844 86 D CB -0.132 40.654 40.800 -0.024 0.000 0.944 86 D HN 0.469 nan 8.370 nan 0.000 0.447 87 D N 0.339 120.721 120.400 -0.029 0.000 2.224 87 D HA -0.130 4.510 4.640 0.001 0.000 0.205 87 D C 1.082 177.347 176.300 -0.058 0.000 0.965 87 D CA 0.920 54.896 54.000 -0.040 0.000 0.852 87 D CB -0.570 40.218 40.800 -0.018 0.000 0.947 87 D HN 0.223 nan 8.370 nan 0.000 0.494 88 D N 0.556 120.942 120.400 -0.023 0.000 2.149 88 D HA -0.010 4.630 4.640 0.001 0.000 0.201 88 D C 2.169 178.307 176.300 -0.270 0.000 0.972 88 D CA 0.648 54.637 54.000 -0.018 0.000 0.835 88 D CB -0.099 40.824 40.800 0.206 0.000 0.966 88 D HN 0.275 nan 8.370 nan 0.000 0.476 89 I N 0.882 121.321 120.570 -0.218 0.000 2.252 89 I HA -0.196 3.975 4.170 0.001 0.000 0.245 89 I C 2.359 178.238 176.117 -0.396 0.000 1.102 89 I CA 0.826 61.891 61.300 -0.391 0.000 1.385 89 I CB -0.253 37.623 38.000 -0.207 0.000 1.064 89 I HN -0.008 nan 8.210 nan 0.000 0.414 90 A N -0.291 122.377 122.820 -0.253 0.000 1.930 90 A HA -0.262 4.059 4.320 0.001 0.000 0.217 90 A C 2.507 179.956 177.584 -0.224 0.000 1.175 90 A CA 1.754 53.660 52.037 -0.219 0.000 0.627 90 A CB -1.173 17.750 19.000 -0.129 0.000 0.815 90 A HN 0.603 nan 8.150 nan 0.000 0.443 91 c N -0.860 117.609 118.600 -0.218 0.000 2.457 91 c HA 0.228 4.798 4.570 0.001 0.000 0.278 91 c C 3.130 177.035 174.090 -0.310 0.000 1.309 91 c CA 0.948 57.164 56.329 -0.190 0.000 1.735 91 c CB -1.260 41.174 42.510 -0.127 0.000 1.992 91 c HN 0.666 nan 8.230 nan 0.000 0.493 92 A N 0.410 122.957 122.820 -0.455 0.000 1.902 92 A HA -0.183 4.138 4.320 0.001 0.000 0.217 92 A C 2.237 179.653 177.584 -0.280 0.000 1.181 92 A CA 1.803 53.571 52.037 -0.448 0.000 0.623 92 A CB -0.647 17.684 19.000 -1.116 0.000 0.818 92 A HN 0.739 nan 8.150 nan 0.000 0.443 93 K N -0.382 119.778 120.400 -0.401 0.000 2.152 93 K HA -0.152 4.168 4.320 0.001 0.000 0.206 93 K C 2.036 178.523 176.600 -0.189 0.000 1.048 93 K CA 1.637 57.639 56.287 -0.476 0.000 0.933 93 K CB -0.131 31.962 32.500 -0.680 0.000 0.721 93 K HN 0.443 nan 8.250 nan 0.000 0.447 94 K N 0.507 120.819 120.400 -0.147 0.000 2.116 94 K HA 0.001 4.322 4.320 0.001 0.000 0.203 94 K C 2.042 178.602 176.600 -0.067 0.000 1.052 94 K CA 0.800 57.072 56.287 -0.025 0.000 0.952 94 K CB 0.028 32.551 32.500 0.038 0.000 0.729 94 K HN 0.088 nan 8.250 nan 0.000 0.446 95 I N 1.300 121.664 120.570 -0.343 0.000 2.226 95 I HA -0.310 3.860 4.170 0.001 0.000 0.245 95 I C 2.150 178.199 176.117 -0.112 0.000 1.100 95 I CA 1.231 62.145 61.300 -0.644 0.000 1.374 95 I CB -0.264 37.063 38.000 -1.122 0.000 1.057 95 I HN 0.146 nan 8.210 nan 0.000 0.413 96 L N 0.516 121.818 121.223 0.132 0.000 1.994 96 L HA -0.206 4.134 4.340 0.001 0.000 0.208 96 L C 2.890 179.885 176.870 0.210 0.000 1.071 96 L CA 1.497 56.501 54.840 0.273 0.000 0.745 96 L CB -0.732 41.574 42.059 0.413 0.000 0.892 96 L HN 0.232 nan 8.230 nan 0.000 0.431 97 A N -0.036 122.930 122.820 0.244 0.000 1.933 97 A HA -0.168 4.152 4.320 0.001 0.000 0.218 97 A C 2.168 179.824 177.584 0.119 0.000 1.175 97 A CA 1.672 53.813 52.037 0.173 0.000 0.628 97 A CB -0.569 18.558 19.000 0.211 0.000 0.814 97 A HN 0.401 nan 8.150 nan 0.000 0.444 98 I N -1.927 118.723 120.570 0.134 0.000 2.494 98 I HA -0.034 4.137 4.170 0.001 0.000 0.250 98 I C 2.372 178.576 176.117 0.144 0.000 1.112 98 I CA 1.541 62.931 61.300 0.149 0.000 1.438 98 I CB 0.043 38.191 38.000 0.247 0.000 1.111 98 I HN 0.309 nan 8.210 nan 0.000 0.431 99 K N 0.407 120.892 120.400 0.143 0.000 2.425 99 K HA 0.268 4.588 4.320 0.001 0.000 0.201 99 K C 0.531 177.206 176.600 0.126 0.000 1.128 99 K CA 0.622 56.994 56.287 0.142 0.000 1.000 99 K CB 0.878 33.496 32.500 0.197 0.000 0.961 99 K HN 0.277 nan 8.250 nan 0.000 0.555 100 G N 1.413 110.291 108.800 0.131 0.000 2.758 100 G HA2 -0.247 3.713 3.960 0.001 0.000 0.686 100 G HA3 -0.247 3.713 3.960 0.001 0.000 0.686 100 G C 0.164 175.191 174.900 0.212 0.000 1.389 100 G CA -0.242 44.940 45.100 0.137 0.000 0.845 100 G HN 0.140 nan 8.290 nan 0.000 0.572 101 I N 0.192 120.833 120.570 0.118 0.000 2.623 101 I HA -0.068 4.102 4.170 0.001 0.000 0.261 101 I C 1.768 178.006 176.117 0.201 0.000 1.204 101 I CA 2.068 63.404 61.300 0.060 0.000 1.444 101 I CB -0.036 37.633 38.000 -0.551 0.000 1.094 101 I HN 0.490 nan 8.210 nan 0.000 0.451 102 D N -1.290 119.220 120.400 0.182 0.000 2.336 102 D HA -0.134 4.507 4.640 0.001 0.000 0.229 102 D C 1.599 178.000 176.300 0.169 0.000 1.061 102 D CA 0.294 54.409 54.000 0.192 0.000 0.875 102 D CB -0.091 40.795 40.800 0.144 0.000 0.904 102 D HN 0.506 nan 8.370 nan 0.000 0.525 103 Y N 0.267 120.597 120.300 0.050 0.000 2.200 103 Y HA -0.113 4.437 4.550 0.001 0.000 0.290 103 Y C 0.625 176.413 175.900 -0.186 0.000 1.137 103 Y CA 0.841 58.827 58.100 -0.191 0.000 1.163 103 Y CB -0.005 38.081 38.460 -0.625 0.000 0.988 103 Y HN -0.064 nan 8.280 nan 0.000 0.518 104 W N 3.732 125.063 121.300 0.052 0.000 2.430 104 W HA 0.159 4.819 4.660 0.001 0.000 0.380 104 W C 0.706 177.230 176.519 0.009 0.000 1.045 104 W CA -0.479 56.874 57.345 0.013 0.000 1.547 104 W CB 0.275 29.827 29.460 0.153 0.000 1.554 104 W HN 0.250 nan 8.180 nan 0.000 0.378 105 K N 1.740 122.183 120.400 0.071 0.000 2.442 105 K HA -0.130 4.190 4.320 0.001 0.000 0.199 105 K C 1.933 178.583 176.600 0.085 0.000 1.044 105 K CA 1.027 57.350 56.287 0.060 0.000 0.941 105 K CB 0.171 32.658 32.500 -0.022 0.000 0.759 105 K HN 0.333 nan 8.250 nan 0.000 0.472 106 A N 0.249 123.146 122.820 0.129 0.000 2.123 106 A HA -0.107 4.213 4.320 0.001 0.000 0.214 106 A C 1.749 179.361 177.584 0.047 0.000 1.152 106 A CA 0.396 52.470 52.037 0.061 0.000 0.728 106 A CB -0.378 18.683 19.000 0.101 0.000 0.814 106 A HN 0.334 nan 8.150 nan 0.000 0.464 107 Y N 1.041 121.339 120.300 -0.003 0.000 2.014 107 Y HA -0.274 4.276 4.550 0.001 0.000 0.270 107 Y C 2.299 178.163 175.900 -0.060 0.000 1.145 107 Y CA 2.409 60.474 58.100 -0.058 0.000 1.106 107 Y CB -0.426 38.010 38.460 -0.041 0.000 0.968 107 Y HN 0.234 nan 8.280 nan 0.000 0.484 108 K N -0.241 120.092 120.400 -0.111 0.000 1.991 108 K HA -0.178 4.142 4.320 0.001 0.000 0.212 108 K C -0.281 176.207 176.600 -0.186 0.000 1.049 108 K CA 2.124 58.293 56.287 -0.198 0.000 0.932 108 K CB -1.404 31.079 32.500 -0.028 0.000 0.717 108 K HN 0.365 nan 8.250 nan 0.000 0.441 109 P HA -0.134 nan 4.420 nan 0.000 0.219 109 P C 1.017 178.233 177.300 -0.139 0.000 1.150 109 P CA 1.517 64.552 63.100 -0.109 0.000 0.814 109 P CB 0.139 31.791 31.700 -0.079 0.000 0.787 110 M N -1.826 117.662 119.600 -0.187 0.000 2.491 110 M HA 0.123 4.604 4.480 0.001 0.000 0.259 110 M C 1.286 177.510 176.300 -0.127 0.000 1.163 110 M CA 0.500 55.676 55.300 -0.206 0.000 1.109 110 M CB -0.936 31.366 32.600 -0.496 0.000 1.353 110 M HN -0.044 nan 8.290 nan 0.000 0.500 111 c N 0.333 118.797 118.600 -0.227 0.000 2.863 111 c HA 0.318 4.889 4.570 0.001 0.000 0.284 111 c C 2.010 175.892 174.090 -0.346 0.000 1.426 111 c CA -0.225 55.952 56.329 -0.253 0.000 1.782 111 c CB -1.139 41.204 42.510 -0.279 0.000 2.554 111 c HN 0.413 nan 8.230 nan 0.000 0.566 112 S N 1.363 116.888 115.700 -0.291 0.000 2.528 112 S HA 0.030 4.500 4.470 0.001 0.000 0.219 112 S C 0.625 175.160 174.600 -0.107 0.000 0.985 112 S CA 0.309 58.359 58.200 -0.250 0.000 0.914 112 S CB 0.000 63.069 63.200 -0.220 0.000 0.776 112 S HN 0.926 nan 8.310 nan 0.000 0.526 113 E N 0.141 120.313 120.200 -0.047 0.000 2.449 113 E HA 0.498 4.848 4.350 0.001 0.000 0.278 113 E C -1.438 175.201 176.600 0.065 0.000 0.992 113 E CA -1.218 55.184 56.400 0.003 0.000 0.807 113 E CB 0.707 30.404 29.700 -0.004 0.000 1.350 113 E HN -0.121 nan 8.360 nan 0.000 0.462 114 K N 1.150 121.587 120.400 0.062 0.000 4.007 114 K HA -0.182 4.138 4.320 0.001 0.000 0.279 114 K C 0.341 177.046 176.600 0.175 0.000 0.919 114 K CA 0.546 56.879 56.287 0.078 0.000 0.800 114 K CB -1.522 31.008 32.500 0.050 0.000 1.572 114 K HN 0.543 nan 8.250 nan 0.000 0.443 115 L N -0.186 121.146 121.223 0.180 0.000 2.463 115 L HA -0.028 4.312 4.340 0.001 0.000 0.219 115 L C 2.323 179.333 176.870 0.233 0.000 1.088 115 L CA 0.125 55.155 54.840 0.316 0.000 0.849 115 L CB -0.137 42.038 42.059 0.194 0.000 1.012 115 L HN 0.286 nan 8.230 nan 0.000 0.468 116 E N 1.721 121.984 120.200 0.105 0.000 2.114 116 E HA -0.318 4.032 4.350 0.001 0.000 0.199 116 E C 2.126 178.732 176.600 0.010 0.000 1.008 116 E CA 2.170 58.602 56.400 0.053 0.000 0.810 116 E CB -0.199 29.511 29.700 0.016 0.000 0.739 116 E HN 0.645 nan 8.360 nan 0.000 0.456 117 Q N -1.250 118.498 119.800 -0.088 0.000 2.297 117 Q HA -0.175 4.166 4.340 0.001 0.000 0.208 117 Q C 1.544 177.366 176.000 -0.296 0.000 0.981 117 Q CA 1.579 57.229 55.803 -0.255 0.000 0.876 117 Q CB -0.790 27.685 28.738 -0.438 0.000 0.921 117 Q HN 0.422 nan 8.270 nan 0.000 0.446 118 W N 1.610 122.912 121.300 0.003 0.000 3.180 118 W HA 0.215 4.875 4.660 0.000 0.000 0.254 118 W C 0.916 177.448 176.519 0.021 0.000 1.318 118 W CA -0.649 56.708 57.345 0.020 0.000 1.608 118 W CB 0.305 29.798 29.460 0.056 0.000 1.124 118 W HN 0.034 nan 8.180 nan 0.000 0.694 119 R N 0.997 121.591 120.500 0.157 0.000 2.594 119 R HA 0.195 4.535 4.340 0.001 0.000 0.272 119 R C -0.112 176.221 176.300 0.054 0.000 1.074 119 R CA -0.428 55.737 56.100 0.107 0.000 1.105 119 R CB 0.573 30.916 30.300 0.071 0.000 1.008 119 R HN 0.018 nan 8.270 nan 0.000 0.472 120 c N 4.703 123.323 118.600 0.033 0.000 2.373 120 c HA 0.236 4.807 4.570 0.001 0.000 0.354 120 c C 0.304 174.389 174.090 -0.010 0.000 1.249 120 c CA -0.635 55.681 56.329 -0.023 0.000 1.784 120 c CB -0.142 42.310 42.510 -0.096 0.000 2.408 120 c HN 0.777 nan 8.230 nan 0.000 0.542 121 E N 4.088 124.276 120.200 -0.020 0.000 2.351 121 E HA 0.195 4.545 4.350 0.001 0.000 0.236 121 E C -0.242 176.355 176.600 -0.004 0.000 1.341 121 E CA 0.314 56.709 56.400 -0.009 0.000 1.579 121 E CB -0.167 29.522 29.700 -0.018 0.000 1.393 121 E HN 0.659 nan 8.360 nan 0.000 0.438 122 K N 0.449 120.852 120.400 0.005 0.000 2.527 122 K HA 0.424 4.744 4.320 0.001 0.000 0.260 122 K C -2.508 174.148 176.600 0.092 0.000 0.937 122 K CA -1.671 54.633 56.287 0.027 0.000 0.826 122 K CB 1.994 34.494 32.500 0.000 0.000 1.359 122 K HN -0.094 nan 8.250 nan 0.000 0.434 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.169 63.100 0.116 0.000 0.800 123 P CB 0.000 31.733 31.700 0.055 0.000 0.726